Torch V10.3 delivers intuitive visualization and analysis tools for multiple parameter optimization
Posted: 1 July 2014 | | No comments yet
Cresset, innovative provider of computational chemistry software and services, announces the release of Torch V10.3…
Cresset, innovative provider of computational chemistry software and services, announces the release of Torch V10.3. This version includes significant new science enabling medicinal chemists to visualize and optimize multiple activities to make the best molecular design decisions.
“An important part of modern medicinal chemistry is to understand how improving one property is likely to affect other properties,” says Dr Tim Cheeseright, Director of Products at Cresset. “This new release of Torch enables chemists to analyse and visualize their project data in an intuitive way while balancing multiple activity goals.”
Highlights of this release:
- Find and understand structure-selectivity relationships using the new support for multiple activities in the innovative Activity Miner module
- Visualize molecular properties as a simple, visually intuitive profile using the new radial plots. Quickly see how each compound compares to a corporate or project profiles
- Understand how physical properties change across a dataset of compounds using interactive scatter plots
- Create publication ready pictures to communicate designs or results across a team or through publication. The new, enhanced visualization of proteins enables the creation of simple pictures that communicate the important results
- Find new chemical intellectual property using Cresset’s Blaze directly from your desktop. Submit or retrieve the results from in-house or cloud hosted ligand-based virtual screening experiments directly from Torch.
Dr Robert Scoffin, Cresset’s CEO, says, “We spend a lot of time listening to our customers, and many of these new features have been developed in response to specific customer input and feedback. We are confident that Torch V10.3 will significantly improve the ability of medicinal chemists to make the best use of their project data to make informed design decisions.”
Radial plots in Torch V10.3 make it easy to make a rapid visual assessment of compounds against property profiles. The plot puts ideal values at the center while non-ideal are displayed at the edge, showing how well each compound matches the profile. The plots are configurable and sortable.